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MAYBRIDGE-ZINC01048947

 MMsINC code: MMs02157743
Type: Neutral
Formula: C8H15N4S+
SMILES:   s1cc(nc1NC(=[NH2+])N)C(C)(C)C
InChI:   InChI=1/C8H14N4S/c1-8(2,3)5-4-13-7(11-5)12-6(9)10/h4H,1-3H3,(H4,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-55.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.10062  SlogP: -0.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739699  Sterimol/B1: 2.39492  Sterimol/B2: 3.71991  Sterimol/B3: 3.99947
  Sterimol/B4: 4.91732  Sterimol/L: 12.6895 
 
 Surface and Volume Properties
  Accessible surface: 412.632  Positive charged surface: 290.43  Negative charged surface: 122.202  Volume: 195.125
  Hydrophobic surface: 202.082  Hydrophilic surface: 210.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02157744
MAYBRIDGE-ZINC01048947